8XH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O2 | C18 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C6 | sing | 1.47Å | 1.44Å | |
| C18 | N | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C11 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C3 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| C8 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| N3 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.35Å | |
| N4 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | O1 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.3° | 114.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| O | C | H19 | 109.5° | 109.5° |
| O | C1 | C2 | 108.1° | 109.5° |
| O | C1 | H1 | 109.8° | 109.4° |
| O | C1 | H2 | 109.8° | 109.5° |
| C1 | C2 | N | 113.8° | 109.5° |
| C2 | C1 | H1 | 109.8° | 109.5° |
| C2 | C1 | H2 | 109.8° | 109.5° |
| C1 | C2 | H3 | 108.4° | 109.4° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| O2 | C18 | C6 | 120.6° | 121.7° |
| O2 | C18 | N | 123.0° | 121.7° |
| C6 | C7 | C8 | 106.8° | 106.7° |
| C7 | C6 | C18 | 131.4° | 131.8° |
| C7 | C6 | C5 | 107.3° | 107.5° |
| C6 | C7 | H7 | 126.6° | 126.6° |
| C7 | C8 | C9 | 132.1° | 125.7° |
| C7 | C8 | N1 | 108.2° | 108.5° |
| C8 | C7 | H7 | 126.6° | 126.6° |
| C6 | C18 | N | 116.2° | 116.6° |
| C18 | C6 | C5 | 121.2° | 120.7° |
| C18 | N | C2 | 119.3° | 118.6° |
| C18 | N | C3 | 124.6° | 122.7° |
| C11 | C10 | C9 | 116.4° | 118.4° |
| C10 | C11 | N2 | 123.3° | 119.3° |
| C11 | C10 | H8 | 121.8° | 120.8° |
| C10 | C11 | H9 | 118.3° | 120.4° |
| C10 | C9 | C8 | 122.0° | 120.5° |
| C10 | C9 | N3 | 122.3° | 119.0° |
| C9 | C10 | H8 | 121.8° | 120.8° |
| C2 | N | C3 | 115.8° | 118.7° |
| N | C2 | H3 | 108.4° | 109.5° |
| N | C2 | H4 | 108.4° | 109.5° |
| C11 | N2 | C12 | 115.4° | 121.1° |
| N2 | C11 | H9 | 118.3° | 120.4° |
| C6 | C5 | N1 | 108.7° | 108.1° |
| C6 | C5 | C4 | 125.0° | 121.0° |
| N | C3 | C4 | 115.1° | 112.9° |
| N | C3 | H5 | 108.1° | 108.8° |
| N | C3 | H6 | 108.1° | 108.8° |
| C9 | C8 | N1 | 119.6° | 125.8° |
| C8 | C9 | N3 | 115.6° | 120.5° |
| C8 | N1 | C5 | 108.9° | 109.2° |
| C8 | N1 | H20 | 125.5° | 125.4° |
| C9 | N3 | C12 | 116.3° | 120.6° |
| N2 | C12 | N3 | 126.1° | 121.7° |
| N2 | C12 | N4 | 116.7° | 119.2° |
| C3 | C4 | C5 | 109.3° | 108.8° |
| C4 | C3 | H5 | 108.0° | 108.7° |
| C4 | C3 | H6 | 108.1° | 108.8° |
| C3 | C4 | H21 | 109.5° | 109.6° |
| C3 | C4 | H22 | 109.5° | 109.5° |
| N1 | C5 | C4 | 126.3° | 130.9° |
| C5 | N1 | H20 | 125.6° | 125.4° |
| C5 | C4 | H21 | 109.5° | 109.6° |
| C5 | C4 | H22 | 109.5° | 109.6° |
| N3 | C12 | N4 | 117.1° | 119.1° |
| C12 | N4 | C13 | 127.3° | 120.0° |
| C12 | N4 | H23 | 104.9° | 120.0° |
| N4 | C13 | C17 | 111.2° | 109.5° |
| N4 | C13 | C14 | 112.1° | 109.5° |
| N4 | C13 | H10 | 108.0° | 109.6° |
| C13 | N4 | H23 | 104.9° | 120.0° |
| C17 | C13 | C14 | 110.6° | 109.1° |
| C13 | C17 | C16 | 110.7° | 109.2° |
| C17 | C13 | H10 | 107.3° | 109.5° |
| C13 | C17 | H24 | 109.2° | 109.5° |
| C13 | C17 | H25 | 109.2° | 109.5° |
| C13 | C14 | C15 | 109.6° | 109.1° |
| C14 | C13 | H10 | 107.4° | 109.6° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.4° | 109.5° |
| C17 | C16 | O1 | 111.4° | 109.4° |
| C17 | C16 | H15 | 109.0° | 109.5° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C16 | C17 | H24 | 109.2° | 109.5° |
| C16 | C17 | H25 | 109.1° | 109.5° |
| C16 | O1 | C15 | 110.5° | 114.1° |
| O1 | C16 | H15 | 109.0° | 109.5° |
| O1 | C16 | H16 | 109.0° | 109.5° |
| C14 | C15 | O1 | 111.0° | 109.5° |
| C15 | C14 | H11 | 109.5° | 109.5° |
| C15 | C14 | H12 | 109.4° | 109.6° |
| C14 | C15 | H13 | 109.1° | 109.4° |
| C14 | C15 | H14 | 109.1° | 109.5° |
| O1 | C15 | H13 | 109.1° | 109.5° |
| O1 | C15 | H14 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 108.8° |
| H11 | C14 | H12 | 109.5° | 109.6° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.7° |
| H24 | C17 | H25 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 169.5° | 180.0° |
| C | O | C1 | H1 | 70.7° | 60.0° |
| C | O | C1 | H2 | 49.7° | 60.0° |
| O | C | H17 | H18 | 120.0° | 120.1° |
| O | C | H17 | H19 | 120.0° | 120.0° |
| O | C | H18 | H19 | 120.0° | 120.0° |
| O | C1 | C2 | H1 | 119.8° | 120.0° |
| O | C1 | C2 | H2 | 119.8° | 120.0° |
| O | C1 | C2 | N | 47.8° | 65.0° |
| O | C1 | H1 | H2 | 120.6° | 120.0° |
| O | C1 | C2 | H3 | 72.8° | 175.0° |
| O | C1 | C2 | H4 | 168.5° | 55.0° |
| C1 | O | C | H17 | 180.0° | 60.1° |
| C1 | O | C | H18 | 60.0° | 60.0° |
| C1 | O | C | H19 | 60.0° | 180.0° |
| C1 | C2 | N | C18 | 109.9° | 90.0° |
| C1 | C2 | N | H3 | 120.7° | 120.0° |
| C1 | C2 | N | H4 | 120.7° | 120.0° |
| C1 | C2 | N | C3 | 64.7° | 90.0° |
| C2 | C1 | H1 | H2 | 120.6° | 120.0° |
| C1 | C2 | H3 | H4 | 118.0° | 120.0° |
| O2 | C18 | C6 | C7 | 13.6° | 12.9° |
| O2 | C18 | C6 | N | 174.6° | 179.9° |
| O2 | C18 | N | C2 | 5.8° | 8.0° |
| O2 | C18 | C6 | C5 | 166.2° | 167.1° |
| O2 | C18 | N | C3 | 179.8° | 172.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C18 | C5 | 179.7° | 180.0° |
| C7 | C6 | C18 | N | 171.8° | 167.2° |
| C6 | C7 | C8 | C9 | 177.8° | 180.0° |
| C6 | C7 | C8 | N1 | 0.1° | 0.0° |
| C7 | C6 | C5 | N1 | 0.6° | 0.2° |
| C7 | C6 | C5 | C4 | 178.4° | 179.7° |
| C8 | C7 | C6 | C18 | 179.4° | 179.9° |
| C7 | C8 | C9 | C10 | 8.5° | 179.8° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C7 | C8 | C9 | N1 | 177.7° | 179.9° |
| C7 | C8 | C9 | N3 | 172.7° | 0.1° |
| C7 | C8 | N1 | C5 | 0.2° | 0.1° |
| C7 | C8 | N1 | H20 | 179.8° | 179.9° |
| C6 | C18 | N | C2 | 179.7° | 171.9° |
| C6 | C18 | N | C3 | 5.7° | 8.1° |
| C18 | C6 | C5 | N1 | 179.2° | 179.8° |
| C18 | C6 | C5 | C4 | 1.4° | 0.3° |
| C18 | C6 | C7 | H7 | 0.6° | 0.1° |
| C18 | N | C2 | C3 | 174.6° | 180.0° |
| N | C18 | C6 | C5 | 8.4° | 12.8° |
| C18 | N | C3 | C4 | 27.9° | 39.1° |
| C18 | N | C2 | H3 | 10.8° | 30.0° |
| C18 | N | C2 | H4 | 129.4° | 150.0° |
| C18 | N | C3 | H5 | 148.7° | 81.7° |
| C18 | N | C3 | H6 | 93.0° | 160.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | N2 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 176.6° | 179.9° |
| C11 | C10 | C9 | N3 | 2.2° | 0.2° |
| C10 | C11 | N2 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | N2 | 2.0° | 0.1° |
| C10 | C9 | C8 | N3 | 178.8° | 179.7° |
| C10 | C9 | C8 | N1 | 169.1° | 0.3° |
| C10 | C9 | N3 | C12 | 0.6° | 0.3° |
| C9 | C10 | C11 | H9 | 178.0° | 179.9° |
| C2 | N | C3 | C4 | 157.9° | 140.9° |
| N | C2 | C1 | H1 | 167.6° | 175.0° |
| N | C2 | C1 | H2 | 72.0° | 55.0° |
| N | C2 | H3 | H4 | 118.0° | 120.0° |
| C2 | N | C3 | H5 | 37.1° | 98.3° |
| C2 | N | C3 | H6 | 81.3° | 20.0° |
| C11 | N2 | C12 | N3 | 1.6° | 0.3° |
| C11 | N2 | C12 | N4 | 179.9° | 179.7° |
| N2 | C11 | C10 | H8 | 178.0° | 180.0° |
| C6 | C5 | N1 | C8 | 0.5° | 0.1° |
| C6 | C5 | C4 | C3 | 22.3° | 29.0° |
| C6 | C5 | N1 | C4 | 177.8° | 179.9° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| C6 | C5 | N1 | H20 | 179.5° | 179.8° |
| C6 | C5 | C4 | H21 | 97.7° | 148.8° |
| C6 | C5 | C4 | H22 | 142.3° | 90.8° |
| N | C3 | C4 | H5 | 120.8° | 120.8° |
| N | C3 | C4 | H6 | 120.8° | 120.9° |
| N | C3 | C4 | C5 | 33.0° | 46.4° |
| C3 | N | C2 | H3 | 174.7° | 150.0° |
| C3 | N | C2 | H4 | 56.0° | 30.0° |
| N | C3 | H5 | H6 | 117.5° | 118.3° |
| N | C3 | C4 | H21 | 87.0° | 166.2° |
| N | C3 | C4 | H22 | 152.9° | 73.4° |
| C9 | C8 | N1 | C5 | 178.4° | 179.9° |
| C8 | C9 | N3 | C12 | 178.2° | 180.0° |
| C9 | C8 | C7 | H7 | 2.2° | 0.1° |
| C8 | C9 | C10 | H8 | 3.5° | 0.0° |
| C9 | C8 | N1 | H20 | 1.6° | 0.2° |
| N1 | C8 | C9 | N3 | 9.7° | 180.0° |
| C8 | N1 | C5 | H20 | 180.0° | 180.0° |
| C8 | N1 | C5 | C4 | 178.3° | 179.7° |
| N1 | C8 | C7 | H7 | 179.9° | 180.0° |
| C9 | N3 | C12 | N2 | 1.4° | 0.0° |
| C9 | N3 | C12 | N4 | 179.9° | 180.0° |
| N3 | C9 | C10 | H8 | 177.8° | 179.7° |
| N2 | C12 | N3 | N4 | 178.4° | 180.0° |
| N2 | C12 | N4 | C13 | 177.1° | 0.0° |
| C12 | N2 | C11 | H9 | 179.8° | 179.8° |
| N2 | C12 | N4 | H23 | 54.8° | 179.9° |
| C3 | C4 | C5 | N1 | 160.3° | 150.9° |
| C3 | C4 | C5 | H21 | 120.0° | 119.8° |
| C3 | C4 | C5 | H22 | 120.0° | 119.7° |
| C4 | C3 | H5 | H6 | 117.5° | 118.3° |
| C3 | C4 | H21 | H22 | 120.1° | 120.2° |
| N1 | C5 | C4 | H21 | 79.8° | 31.1° |
| N1 | C5 | C4 | H22 | 40.3° | 89.4° |
| C5 | C4 | C3 | H5 | 153.8° | 74.4° |
| C5 | C4 | C3 | H6 | 87.9° | 167.2° |
| C4 | C5 | N1 | H20 | 1.7° | 0.3° |
| C5 | C4 | H21 | H22 | 120.1° | 120.4° |
| N3 | C12 | N4 | C13 | 4.3° | 180.0° |
| N3 | C12 | N4 | H23 | 126.6° | 0.1° |
| C12 | N4 | C13 | H23 | 122.3° | 179.9° |
| C12 | N4 | C13 | C17 | 152.0° | 155.0° |
| C12 | N4 | C13 | C14 | 83.6° | 85.5° |
| C12 | N4 | C13 | H10 | 34.5° | 34.8° |
| N4 | C13 | C17 | C14 | 125.2° | 119.9° |
| N4 | C13 | C17 | H10 | 117.9° | 120.2° |
| N4 | C13 | C14 | H10 | 118.5° | 120.3° |
| N4 | C13 | C17 | C16 | 176.4° | 176.8° |
| N4 | C13 | C14 | C15 | 177.2° | 176.8° |
| N4 | C13 | C14 | H11 | 57.2° | 56.9° |
| N4 | C13 | C14 | H12 | 62.8° | 63.2° |
| N4 | C13 | C17 | H24 | 63.4° | 63.3° |
| N4 | C13 | C17 | H25 | 56.3° | 56.9° |
| C17 | C13 | C14 | H10 | 116.8° | 119.9° |
| C13 | C17 | C16 | H24 | 120.2° | 119.9° |
| C13 | C17 | C16 | H25 | 120.2° | 119.9° |
| C13 | C17 | C16 | O1 | 55.1° | 57.6° |
| C17 | C13 | C14 | C15 | 52.5° | 57.0° |
| C17 | C13 | C14 | H11 | 67.6° | 62.9° |
| C17 | C13 | C14 | H12 | 172.5° | 176.9° |
| C13 | C17 | C16 | H15 | 65.2° | 62.4° |
| C13 | C17 | C16 | H16 | 175.4° | 177.6° |
| C17 | C13 | N4 | H23 | 29.7° | 25.0° |
| C13 | C17 | H24 | H25 | 119.4° | 120.1° |
| C14 | C13 | C17 | C16 | 51.2° | 57.0° |
| C13 | C14 | C15 | H11 | 120.0° | 119.9° |
| C13 | C14 | C15 | H12 | 120.0° | 119.9° |
| C13 | C14 | C15 | O1 | 58.4° | 57.6° |
| C13 | C14 | H11 | H12 | 119.9° | 120.1° |
| C13 | C14 | C15 | H13 | 178.6° | 177.6° |
| C13 | C14 | C15 | H14 | 61.8° | 62.4° |
| C14 | C13 | N4 | H23 | 154.1° | 94.6° |
| C14 | C13 | C17 | H24 | 171.4° | 176.9° |
| C14 | C13 | C17 | H25 | 69.0° | 62.9° |
| C17 | C16 | O1 | H15 | 120.3° | 120.0° |
| C17 | C16 | O1 | H16 | 120.3° | 120.0° |
| C17 | C16 | O1 | C15 | 60.9° | 61.1° |
| C16 | C17 | C13 | H10 | 65.6° | 62.9° |
| C17 | C16 | H15 | H16 | 119.1° | 120.0° |
| C16 | C17 | H24 | H25 | 119.4° | 120.2° |
| C16 | O1 | C15 | C14 | 62.7° | 61.1° |
| C16 | O1 | C15 | H13 | 177.1° | 178.9° |
| C16 | O1 | C15 | H14 | 57.5° | 58.9° |
| O1 | C16 | H15 | H16 | 119.1° | 120.0° |
| O1 | C16 | C17 | H24 | 175.3° | 177.5° |
| O1 | C16 | C17 | H25 | 65.0° | 62.3° |
| C14 | C15 | O1 | H13 | 120.2° | 120.0° |
| C14 | C15 | O1 | H14 | 120.2° | 120.1° |
| C15 | C14 | C13 | H10 | 64.4° | 62.9° |
| C15 | C14 | H11 | H12 | 120.0° | 120.2° |
| C14 | C15 | H13 | H14 | 119.3° | 120.0° |
| O1 | C15 | C14 | H11 | 61.6° | 62.3° |
| O1 | C15 | C14 | H12 | 178.4° | 177.5° |
| O1 | C15 | H13 | H14 | 119.3° | 120.0° |
| C15 | O1 | C16 | H15 | 59.4° | 58.9° |
| C15 | O1 | C16 | H16 | 178.8° | 178.9° |
| H1 | C1 | C2 | H3 | 47.0° | 55.0° |
| H1 | C1 | C2 | H4 | 71.7° | 65.0° |
| H2 | C1 | C2 | H3 | 167.4° | 65.0° |
| H2 | C1 | C2 | H4 | 48.7° | 175.0° |
| H5 | C3 | C4 | H21 | 33.8° | 45.4° |
| H5 | C3 | C4 | H22 | 86.2° | 165.8° |
| H6 | C3 | C4 | H21 | 152.2° | 72.9° |
| H6 | C3 | C4 | H22 | 32.1° | 47.4° |
| H8 | C10 | C11 | H9 | 2.0° | 0.1° |
| H10 | C13 | C14 | H11 | 175.6° | 177.2° |
| H10 | C13 | C14 | H12 | 55.6° | 57.0° |
| H10 | C13 | N4 | H23 | 87.8° | 145.1° |
| H10 | C13 | C17 | H24 | 54.6° | 57.0° |
| H10 | C13 | C17 | H25 | 174.2° | 177.2° |
| H11 | C14 | C15 | H13 | 58.6° | 57.7° |
| H11 | C14 | C15 | H14 | 178.2° | 177.7° |
| H12 | C14 | C15 | H13 | 61.3° | 62.5° |
| H12 | C14 | C15 | H14 | 58.2° | 57.5° |
| H15 | C16 | C17 | H24 | 55.0° | 57.5° |
| H15 | C16 | C17 | H25 | 174.6° | 177.7° |
| H16 | C16 | C17 | H24 | 64.4° | 62.5° |
| H16 | C16 | C17 | H25 | 55.2° | 57.7° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
